7-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase ID: 851078
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2c3[nH]ccc3ccc2)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C19H23N5/c1-14-15(2)21-13-22-19(14)24-10-8-23(9-11-24)12-17-5-3-4-16-6-7-20-18(16)17/h3-7,13,20H,8-12H2,1-2H3
• InChIKey: ACIZREBHTLCTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 7-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indole
• Synonyms: 7-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -2.59

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.126268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32503211
• LogD (pH = 7.4): 2.346797
• Log P: 3.067383
• Molar Refractivity: 98.8463 cm^3
• Polarizability: 38.04095 Å^3
• Polar Surface Area: 48.05 Å^2